Chemoinformaics analysis of TERPINEN-4-OL ACETATE
Molecular Weight | 462.718 | nRot | 3 |
Heavy Atom Molecular Weight | 416.35 | nRig | 25 |
Exact Molecular Weight | 462.35 | nRing | 9 |
Solubility: LogS | -6.546 | nHRing | 0 |
Solubility: LogP | 7.374 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 9 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 85.7165 |
nHD | 0 | BPOL | 48.7515 |
QED | 0.313 |
Synth | 6.708 |
Natural Product Likeliness | 1.84 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.914 |
Pgp-sub | 0 |
HIA | 0.168 |
CACO-2 | -5.123 |
MDCK | 0.0000155 |
BBB | 0.945 |
PPB | 0.971688 |
VDSS | 3.996 |
FU | 0.0193719 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.285 |
CYP2c19-inh | 0.186 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.626 |
CYP2d6-inh | 0.112 |
CYP2d6-sub | 0.487 |
CYP3a4-inh | 0.59 |
CYP3a4-sub | 0.794 |
CL | 13.673 |
T12 | 0 |
hERG | 0.002 |
Ames | 0.001 |
ROA | 0.168 |
SkinSen | 0.017 |
Carcinogencity | 0.019 |
EI | 0.167 |
Respiratory | 0.86 |
NR-Aromatase | 0.787 |
Antiviral | Yes |
Prediction | 0.633087 |